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	hartrees
Energy at 0K	-409.552610
Energy at 298.15K	-409.560943
HF Energy	-409.552610
Nuclear repulsion energy	417.049784

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3930	3555	105.57
2	A'	3419	3092	5.73
3	A'	3378	3055	28.08
4	A'	3363	3042	22.33
5	A'	1828	1653	122.89
6	A'	1795	1624	168.39
7	A'	1712	1548	43.92
8	A'	1623	1468	11.22
9	A'	1562	1413	31.75
10	A'	1553	1405	108.43
11	A'	1490	1347	77.20
12	A'	1424	1288	28.31
13	A'	1403	1269	6.67
14	A'	1308	1183	5.89
15	A'	1260	1139	44.90
16	A'	1223	1106	11.93
17	A'	1162	1051	30.27
18	A'	1022	924	1.16
19	A'	988	894	18.63
20	A'	869	786	21.92
21	A'	713	645	0.07
22	A'	615	556	3.17
23	A'	480	434	13.41
24	A"	1129	1021	0.40
25	A"	1068	966	5.30
26	A"	1021	923	3.12
27	A"	902	816	17.52
28	A"	721	652	16.96
29	A"	672	608	21.34
30	A"	559	505	126.87
31	A"	464	420	17.39
32	A"	277	251	0.06
33	A"	254	229	7.68

Atom	x (Å)	y (Å)
N1	-1.803	-1.242
C2	-2.095	0.067
N3	-1.267	1.083
C4	0.000	0.695
C5	0.444	-0.617
C6	-0.540	-1.595
N7	1.825	-0.672
C8	2.178	0.563
N9	1.126	1.453
H10	-3.144	0.304
H11	-0.321	-2.650
H12	3.201	0.885
H13	1.171	2.442

	N1	C2	N3	C4	C5	C6	N7	C8	N9	H10	H11	H12	H13
N1		1.3410	2.3861	2.6461	2.3321	1.3119	3.6728	4.3716	3.9803	2.0463	2.0449	5.4378	4.7351
C2	1.3410		1.3110	2.1870	2.6293	2.2763	3.9892	4.3021	3.5066	1.0752	3.2451	5.3591	4.0388
N3	2.3861	1.3110		1.3249	2.4118	2.7752	3.5553	3.4842	2.4213	2.0322	3.8511	4.4722	2.7914
C4	2.6461	2.1870	1.3249		1.3850	2.3527	2.2802	2.1824	1.3576	3.1678	3.3599	3.2068	2.1039
C5	2.3321	2.6293	2.4118	1.3850		1.3870	1.3825	2.0981	2.1797	3.7039	2.1715	3.1404	3.1449
C6	1.3119	2.2763	2.7752	2.3527	1.3870		2.5387	3.4708	3.4736	3.2231	1.0773	4.4888	4.3852
N7	3.6728	3.9892	3.5553	2.2802	1.3825	2.5387		1.2846	2.2370	5.0638	2.9180	2.0785	3.1823
C8	4.3716	4.3021	3.4842	2.1824	2.0981	3.4708	1.2846		1.3781	5.3284	4.0702	1.0724	2.1321
N9	3.9803	3.5066	2.4213	1.3576	2.1797	3.4736	2.2370	1.3781		4.4216	4.3503	2.1511	0.9905
H10	2.0463	1.0752	2.0322	3.1678	3.7039	3.2231	5.0638	5.3284	4.4216		4.0864	6.3714	4.8157
H11	2.0449	3.2451	3.8511	3.3599	2.1715	1.0773	2.9180	4.0702	4.3503	4.0864		4.9901	5.3062
H12	5.4378	5.3591	4.4722	3.2068	3.1404	4.4888	2.0785	1.0724	2.1511	6.3714	4.9901		2.5579
H13	4.7351	4.0388	2.7914	2.1039	3.1449	4.3852	3.1823	2.1321	0.9905	4.8157	5.3062	2.5579

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	128.248	N1	C2	H10	115.319
N1	C6	C5	119.539	N1	C6	H11	117.379
C2	N1	C6	118.193	C2	N3	C4	112.137
N3	C2	H10	116.434	N3	C4	C5	125.733
N3	C4	N9	129.003	C4	C5	C6	116.151
C4	C5	N7	110.960	C4	N9	C8	105.828
C4	N9	H13	126.568	C5	C4	N9	105.264
C5	C6	H11	123.082	C5	N7	C8	103.689
C6	C5	N7	132.889	N7	C8	N9	114.259
N7	C8	H12	123.476	C8	N9	H13	127.604
N9	C8	H12	122.265

All results from a given calculation for C₅H₄N₄ (purine)

using model chemistry: HF/6-311G*

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	N	-0.420
2	C	0.111
3	N	-0.451
4	C	0.587
5	C	-0.040
6	C	0.071
7	N	-0.428
8	C	0.165
9	N	-0.716
10	H	0.227
11	H	0.249
12	H	0.246
13	H	0.398

	x	y	z	Total
	2.256	2.934	0.000	3.701
CHELPG
AIM
ESP

	x	y	z
x	13.441	1.346	0.000
y	1.346	11.005	0.000
z	0.000	0.000	4.879

<r²>	249.783
(<r²>)^1/2	15.805

All results from a given calculation for C5H4N4 (purine)

using model chemistry: HF/6-311G*

States and conformations

All results from a given calculation for C₅H₄N₄ (purine)